3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[3-(triazol-2-yl)anilino]-1,2,4-triazine-6-carboxamide

C18H22N10O — CID 72703033

IUPAC3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[3-(triazol-2-yl)anilino]-1,2,4-triazine-6-carboxamide
SMILESNC(=O)c1nnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc(-n2nccn2)c1
InChIInChI=1S/C18H22N10O/c19-13-6-1-2-7-14(13)24-18-25-17(15(16(20)29)26-27-18)23-11-4-3-5-12(10-11)28-21-8-9-22-28/h3-5,8-10,13-14H,1-2,6-7,19H2,(H2,20,29)(H2,23,24,25,27)/t13-,14+/m0/s1
InChIKeyQYUNZLTYDOGJCE-UONOGXRCSA-N
MW394.44 g/mol
LogP0.98
Rot. Bonds6

About 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[3-(triazol-2-yl)anilino]-1,2,4-triazine-6-carboxamide

3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[3-(triazol-2-yl)anilino]-1,2,4-triazine-6-carboxamide (PubChem CID 72703033) has the molecular formula C18H22N10O and a molecular weight of 394.44 g/mol. Its IUPAC name is 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[3-(triazol-2-yl)anilino]-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[3-(triazol-2-yl)anilino]-1,2,4-triazine-6-carboxamide
PubChem CID72703033
Molecular FormulaC18H22N10O
Molecular Weight394.44 g/mol
Exact Mass394.20
IUPAC Name3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[3-(triazol-2-yl)anilino]-1,2,4-triazine-6-carboxamide
SMILESNC(=O)c1nnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc(-n2nccn2)c1
InChIInChI=1S/C18H22N10O/c19-13-6-1-2-7-14(13)24-18-25-17(15(16(20)29)26-27-18)23-11-4-3-5-12(10-11)28-21-8-9-22-28/h3-5,8-10,13-14H,1-2,6-7,19H2,(H2,20,29)(H2,23,24,25,27)/t13-,14+/m0/s1
InChIKeyQYUNZLTYDOGJCE-UONOGXRCSA-N
XLogP0.98
TPSA162.55 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 50.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[3-(triazol-2-yl)anilino]-1,2,4-triazine-6-carboxamide?
The IUPAC name of 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[3-(triazol-2-yl)anilino]-1,2,4-triazine-6-carboxamide (CID 72703033) is 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[3-(triazol-2-yl)anilino]-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[3-(triazol-2-yl)anilino]-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[3-(triazol-2-yl)anilino]-1,2,4-triazine-6-carboxamide is NC(=O)c1nnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc(-n2nccn2)c1.
What is the InChIKey of 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[3-(triazol-2-yl)anilino]-1,2,4-triazine-6-carboxamide?
The InChIKey is QYUNZLTYDOGJCE-UONOGXRCSA-N. The full InChI is InChI=1S/C18H22N10O/c19-13-6-1-2-7-14(13)24-18-25-17(15(16(20)29)26-27-18)23-11-4-3-5-12(10-11)28-21-8-9-22-28/h3-5,8-10,13-14H,1-2,6-7,19H2,(H2,20,29)(H2,23,24,25,27)/t13-,14+/m0/s1.
What are the key properties of 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[3-(triazol-2-yl)anilino]-1,2,4-triazine-6-carboxamide?
3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[3-(triazol-2-yl)anilino]-1,2,4-triazine-6-carboxamide has a molecular weight of 394.44 g/mol, XLogP of 0.98, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[3-(triazol-2-yl)anilino]-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 72703033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).