2-[(3R,4R)-3-cyclopropyl-4-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-5-methyl-1,3,4-thiadiazole

C15H22N6S — CID 139021439

IUPAC2-[(3R,4R)-3-cyclopropyl-4-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-5-methyl-1,3,4-thiadiazole
SMILESCc1nnc(N2C[C@H](c3nc(C(C)C)n[nH]3)[C@@H](C3CC3)C2)s1
InChIInChI=1S/C15H22N6S/c1-8(2)13-16-14(19-18-13)12-7-21(6-11(12)10-4-5-10)15-20-17-9(3)22-15/h8,10-12H,4-7H2,1-3H3,(H,16,18,19)/t11-,12+/m1/s1
InChIKeyNNTCLNQQVQRIKT-NEPJUHHUSA-N
MW318.45 g/mol
LogP2.72
Rot. Bonds4

About 2-[(3R,4R)-3-cyclopropyl-4-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-5-methyl-1,3,4-thiadiazole

2-[(3R,4R)-3-cyclopropyl-4-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-5-methyl-1,3,4-thiadiazole (PubChem CID 139021439) has the molecular formula C15H22N6S and a molecular weight of 318.45 g/mol. Its IUPAC name is 2-[(3R,4R)-3-cyclopropyl-4-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-5-methyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[(3R,4R)-3-cyclopropyl-4-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-5-methyl-1,3,4-thiadiazole
PubChem CID139021439
Molecular FormulaC15H22N6S
Molecular Weight318.45 g/mol
Exact Mass318.16
IUPAC Name2-[(3R,4R)-3-cyclopropyl-4-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-5-methyl-1,3,4-thiadiazole
SMILESCc1nnc(N2C[C@H](c3nc(C(C)C)n[nH]3)[C@@H](C3CC3)C2)s1
InChIInChI=1S/C15H22N6S/c1-8(2)13-16-14(19-18-13)12-7-21(6-11(12)10-4-5-10)15-20-17-9(3)22-15/h8,10-12H,4-7H2,1-3H3,(H,16,18,19)/t11-,12+/m1/s1
InChIKeyNNTCLNQQVQRIKT-NEPJUHHUSA-N
XLogP2.72
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.45
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(3R,4R)-3-cyclopropyl-4-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-5-methyl-1,3,4-thiadiazole with MolForge

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Related Compounds

2-methyl-5-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-1,3,4-thiadiazole
CID 164632630
1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-3-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine
CID 118788539
2-methyl-5-[[(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1,3,4-thiadiazole
CID 125136301
2-methyl-5-[[(3R)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1,3,4-thiadiazole
CID 125136302
2-methyl-5-[3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-1,3,4-thiadiazole
CID 128901900
5-[(3R,4R)-3-cyclopropyl-4-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-1-methyltetrazole
CID 132350014
5-[(3R,4R)-4-cyclopropyl-1-(2-methyl-1,2,4-triazol-3-yl)pyrrolidin-3-yl]-3-propan-2-yl-1H-1,2,4-triazole
CID 132350021
5-[(3R,4R)-3-cyclopropyl-4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-1-methyltetrazole
CID 132367306
5-[[(3R,4R)-3-cyclopropyl-4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-2-methyltetrazole
CID 132367466
3-cyclopropyl-5-[(3R,4R)-3-cyclopropyl-4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-4-ethyl-1,2,4-triazole
CID 132401652
3-[(3R,4R)-3-cyclopropyl-4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-4-(cyclopropylmethyl)-5-methyl-1,2,4-triazole
CID 154768280

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-3-cyclopropyl-4-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-5-methyl-1,3,4-thiadiazole?
The IUPAC name of 2-[(3R,4R)-3-cyclopropyl-4-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-5-methyl-1,3,4-thiadiazole (CID 139021439) is 2-[(3R,4R)-3-cyclopropyl-4-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-5-methyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-[(3R,4R)-3-cyclopropyl-4-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-5-methyl-1,3,4-thiadiazole?
The canonical SMILES for 2-[(3R,4R)-3-cyclopropyl-4-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-5-methyl-1,3,4-thiadiazole is Cc1nnc(N2C[C@H](c3nc(C(C)C)n[nH]3)[C@@H](C3CC3)C2)s1.
What is the InChIKey of 2-[(3R,4R)-3-cyclopropyl-4-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-5-methyl-1,3,4-thiadiazole?
The InChIKey is NNTCLNQQVQRIKT-NEPJUHHUSA-N. The full InChI is InChI=1S/C15H22N6S/c1-8(2)13-16-14(19-18-13)12-7-21(6-11(12)10-4-5-10)15-20-17-9(3)22-15/h8,10-12H,4-7H2,1-3H3,(H,16,18,19)/t11-,12+/m1/s1.
What are the key properties of 2-[(3R,4R)-3-cyclopropyl-4-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-5-methyl-1,3,4-thiadiazole?
2-[(3R,4R)-3-cyclopropyl-4-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-5-methyl-1,3,4-thiadiazole has a molecular weight of 318.45 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4R)-3-cyclopropyl-4-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-5-methyl-1,3,4-thiadiazole is sourced from PubChem (CID 139021439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).