1-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl]-3-[(1R)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]urea

C18H23N7OS — CID 97454009

IUPAC1-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl]-3-[(1R)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]urea
SMILESCCn1ncnc1[C@@H](C)NC(=O)Nc1ccccc1Sc1c(C)n[nH]c1C
InChIInChI=1S/C18H23N7OS/c1-5-25-17(19-10-20-25)13(4)21-18(26)22-14-8-6-7-9-15(14)27-16-11(2)23-24-12(16)3/h6-10,13H,5H2,1-4H3,(H,23,24)(H2,21,22,26)/t13-/m1/s1
InChIKeyBSIDVQBEDQRWSO-CYBMUJFWSA-N
MW385.50 g/mol
LogP3.67
Rot. Bonds6

About 1-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl]-3-[(1R)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]urea

1-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl]-3-[(1R)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]urea (PubChem CID 97454009) has the molecular formula C18H23N7OS and a molecular weight of 385.50 g/mol. Its IUPAC name is 1-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl]-3-[(1R)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]urea.

Molecular Properties

Compound Name1-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl]-3-[(1R)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]urea
PubChem CID97454009
Molecular FormulaC18H23N7OS
Molecular Weight385.50 g/mol
Exact Mass385.17
IUPAC Name1-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl]-3-[(1R)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]urea
SMILESCCn1ncnc1[C@@H](C)NC(=O)Nc1ccccc1Sc1c(C)n[nH]c1C
InChIInChI=1S/C18H23N7OS/c1-5-25-17(19-10-20-25)13(4)21-18(26)22-14-8-6-7-9-15(14)27-16-11(2)23-24-12(16)3/h6-10,13H,5H2,1-4H3,(H,23,24)(H2,21,22,26)/t13-/m1/s1
InChIKeyBSIDVQBEDQRWSO-CYBMUJFWSA-N
XLogP3.67
TPSA100.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.50
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-3-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)urea
CID 97434949
N-[4-chloro-3-[[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]carbamoylamino]phenyl]-2-methoxyacetamide
CID 97453184
1-[2-ethoxy-5-(trifluoromethyl)phenyl]-3-[(1R)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]urea
CID 97435717
4-[[(1R)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]amino]-4-oxobutanoic acid
CID 125437669
1-(1-ethyltriazol-4-yl)-3-[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]urea
CID 97454722
1-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl]-3-[(3S,4R)-4-ethoxyoxolan-3-yl]urea
CID 118791172
1-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-3-(2-methyl-1-benzofuran-5-yl)urea
CID 72873863
1-(3-chloro-2-ethoxyphenyl)-3-[(1S)-1-(2-propyl-1,2,4-triazol-3-yl)ethyl]urea
CID 125169465
N-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-2-(3-hydroxyphenyl)acetamide
CID 91770168
1-[(1S)-1-(2-ethyl-1,2,4-triazol-3-yl)propyl]-3-(2-methyl-3-pyrrol-1-ylphenyl)urea
CID 97279425
1-[(R)-cyclopropyl-(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 97284585
N-[(1R)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-4-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)benzamide
CID 126438749

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl]-3-[(1R)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]urea?
The IUPAC name of 1-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl]-3-[(1R)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]urea (CID 97454009) is 1-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl]-3-[(1R)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]urea.
What is the SMILES notation for 1-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl]-3-[(1R)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]urea?
The canonical SMILES for 1-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl]-3-[(1R)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]urea is CCn1ncnc1[C@@H](C)NC(=O)Nc1ccccc1Sc1c(C)n[nH]c1C.
What is the InChIKey of 1-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl]-3-[(1R)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]urea?
The InChIKey is BSIDVQBEDQRWSO-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H23N7OS/c1-5-25-17(19-10-20-25)13(4)21-18(26)22-14-8-6-7-9-15(14)27-16-11(2)23-24-12(16)3/h6-10,13H,5H2,1-4H3,(H,23,24)(H2,21,22,26)/t13-/m1/s1.
What are the key properties of 1-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl]-3-[(1R)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]urea?
1-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl]-3-[(1R)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]urea has a molecular weight of 385.50 g/mol, XLogP of 3.67, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl]-3-[(1R)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]urea is sourced from PubChem (CID 97454009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).