(3S,4S)-3-methyl-4-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carbonitrile

C14H15N5 — CID 130454412

IUPAC(3S,4S)-3-methyl-4-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carbonitrile
SMILESC[C@@H]1CN(C#N)C[C@H]1c1nc(-c2ccccc2)n[nH]1
InChIInChI=1S/C14H15N5/c1-10-7-19(9-15)8-12(10)14-16-13(17-18-14)11-5-3-2-4-6-11/h2-6,10,12H,7-8H2,1H3,(H,16,17,18)/t10-,12-/m1/s1
InChIKeyNBUVQQFAKIMQHM-ZYHUDNBSSA-N
MW253.31 g/mol
LogP1.99
Rot. Bonds2

About (3S,4S)-3-methyl-4-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carbonitrile

(3S,4S)-3-methyl-4-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carbonitrile (PubChem CID 130454412) has the molecular formula C14H15N5 and a molecular weight of 253.31 g/mol. Its IUPAC name is (3S,4S)-3-methyl-4-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carbonitrile.

Molecular Properties

Compound Name(3S,4S)-3-methyl-4-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carbonitrile
PubChem CID130454412
Molecular FormulaC14H15N5
Molecular Weight253.31 g/mol
Exact Mass253.13
IUPAC Name(3S,4S)-3-methyl-4-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carbonitrile
SMILESC[C@@H]1CN(C#N)C[C@H]1c1nc(-c2ccccc2)n[nH]1
InChIInChI=1S/C14H15N5/c1-10-7-19(9-15)8-12(10)14-16-13(17-18-14)11-5-3-2-4-6-11/h2-6,10,12H,7-8H2,1H3,(H,16,17,18)/t10-,12-/m1/s1
InChIKeyNBUVQQFAKIMQHM-ZYHUDNBSSA-N
XLogP1.99
TPSA68.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.31
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-methyl-4-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carbonitrile?
The IUPAC name of (3S,4S)-3-methyl-4-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carbonitrile (CID 130454412) is (3S,4S)-3-methyl-4-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carbonitrile.
What is the SMILES notation for (3S,4S)-3-methyl-4-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carbonitrile?
The canonical SMILES for (3S,4S)-3-methyl-4-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carbonitrile is C[C@@H]1CN(C#N)C[C@H]1c1nc(-c2ccccc2)n[nH]1.
What is the InChIKey of (3S,4S)-3-methyl-4-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carbonitrile?
The InChIKey is NBUVQQFAKIMQHM-ZYHUDNBSSA-N. The full InChI is InChI=1S/C14H15N5/c1-10-7-19(9-15)8-12(10)14-16-13(17-18-14)11-5-3-2-4-6-11/h2-6,10,12H,7-8H2,1H3,(H,16,17,18)/t10-,12-/m1/s1.
What are the key properties of (3S,4S)-3-methyl-4-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carbonitrile?
(3S,4S)-3-methyl-4-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carbonitrile has a molecular weight of 253.31 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-methyl-4-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carbonitrile is sourced from PubChem (CID 130454412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).